General Information of the Compound
| Compound ID |
CP0409906
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| Compound Name |
2-[[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]amino]acetonitrile
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| Structure |
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| Formula |
C28H30FN3O2
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| Molecular Weight |
459.565
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| Canonical SMILES |
C[C@H]1OC(=O)[C@@H]2C[C@@H]3C[C@@H](CC[C@H]3[C@H](\C=C\c3ccc(cn3)-c3cccc(F)c3)[C@H]12)NCC#N
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| InChI |
InChI=1S/C28H30FN3O2/c1-17-27-25(10-7-22-6-5-19(16-32-22)18-3-2-4-21(29)13-18)24-9-8-23(31-12-11-30)14-20(24)15-26(27)28(33)34-17/h2-7,10,13,16-17,20,23-27,31H,8-9,12,14-15H2,1H3/b10-7+/t17-,20+,23-,24-,25+,26-,27+/m1/s1
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| InChIKey |
TXMLXPXQJHCZGV-VERGWIBFSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound